2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 715691
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c(c2c(nc1C)nccc2)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1nc(NCCN2CCC(C2)c2ccccc2C)c2c(n1)nccc2
• InChI: InChI=1S/C21H25N5/c1-15-6-3-4-7-18(15)17-9-12-26(14-17)13-11-23-21-19-8-5-10-22-20(19)24-16(2)25-21/h3-8,10,17H,9,11-14H2,1-2H3,(H,22,23,24,25)
• InChIKey: VQJOTFBLFGOCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.394724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3199304
• LogD (pH = 7.4): 1.8832216
• Log P: 3.6932352
• 摩尔折射率: 108.516 cm^3
• 极化性: 40.54081 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.97
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5